PubChemLite - Tp-271 (C27H31FN4O8)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@H]1C(=O)NC2=CC(=C3C[C@H]4C[C@H]5[C@@H](C(=O)C(=C([C@]5(C(=O)C4=C(C3=C2O)O)O)O)C(=O)N)N(C)C)F

InChI

InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1

InChIKey

VIWUYPVRNWIKLS-HMFHYXQTSA-N

Compound name

(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.21988	224.9
[M+Na]+	581.20182	228.8
[M-H]-	557.20532	226.7
[M+NH4]+	576.24642	231.5
[M+K]+	597.17576	227.2
[M+H-H2O]+	541.20986	218.2
[M+HCOO]-	603.21080	229.3
[M+CH3COO]-	617.22645	265.2
[M+Na-2H]-	579.18727	253.1
[M]+	558.21205	250.4
[M]-	558.21315	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.21988

224.9

[M+Na]+

581.20182

228.8

[M-H]-

557.20532

226.7

[M+NH4]+

576.24642

231.5

[M+K]+

597.17576

227.2

[M+H-H2O]+

541.20986

218.2

[M+HCOO]-

603.21080

229.3

[M+CH3COO]-

617.22645

265.2

[M+Na-2H]-

579.18727

253.1

[M]+

558.21205

250.4

[M]-

558.21315

250.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tp-271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe